Information card for entry 2237066

Structure parameters

• Chemical name: 1-Chloro-1<i>H</i>-1,2,3-benzotriazole
• Formula: C6 H4 Cl N3
• Calculated formula: C6 H4 Cl N3
• SMILES: Cln1nnc2c1cccc2
• Title of publication: 1-Chloro-1<i>H</i>-1,2,3-benzotriazole
• Authors of publication: Yuan, Ming-Yong; Zhao, Xia; Zheng, Ling-Li
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3432
• a: 22.8022 ± 0.0011 Å
• b: 14.2637 ± 0.0008 Å
• c: 8.2259 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2675.4 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0583
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No